1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane

C26H40O — CID 54045269

IUPAC1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane
SMILESCCC=CCOc1ccc(C23CCC(CCCCCCC)(CC2)CC3)cc1
InChIInChI=1S/C26H40O/c1-3-5-7-8-9-15-25-16-19-26(20-17-25,21-18-25)23-11-13-24(14-12-23)27-22-10-6-4-2/h6,10-14H,3-5,7-9,15-22H2,1-2H3
InChIKeyLPCOBFJWMJJXOP-UHFFFAOYSA-N
MW368.61 g/mol
LogP7.98
Rot. Bonds11

About 1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane

1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane (PubChem CID 54045269) has the molecular formula C26H40O and a molecular weight of 368.61 g/mol. Its IUPAC name is 1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane
PubChem CID54045269
Molecular FormulaC26H40O
Molecular Weight368.61 g/mol
Exact Mass368.31
IUPAC Name1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane
SMILESCCC=CCOc1ccc(C23CCC(CCCCCCC)(CC2)CC3)cc1
InChIInChI=1S/C26H40O/c1-3-5-7-8-9-15-25-16-19-26(20-17-25,21-18-25)23-11-13-24(14-12-23)27-22-10-6-4-2/h6,10-14H,3-5,7-9,15-22H2,1-2H3
InChIKeyLPCOBFJWMJJXOP-UHFFFAOYSA-N
XLogP7.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.61
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane
CID 21257786
1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
CID 21257781
1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane
CID 54323205
1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane
CID 70191386
[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
CID 54413113
5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine
CID 70223910
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
[5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate
CID 57243187
1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane
CID 54559106
propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate
CID 70501230
1-methoxy-4-[(E)-pent-2-enoxy]benzene
CID 176585225

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane?
The IUPAC name of 1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane (CID 54045269) is 1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane.
What is the SMILES notation for 1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane?
The canonical SMILES for 1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane is CCC=CCOc1ccc(C23CCC(CCCCCCC)(CC2)CC3)cc1.
What is the InChIKey of 1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane?
The InChIKey is LPCOBFJWMJJXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O/c1-3-5-7-8-9-15-25-16-19-26(20-17-25,21-18-25)23-11-13-24(14-12-23)27-22-10-6-4-2/h6,10-14H,3-5,7-9,15-22H2,1-2H3.
What are the key properties of 1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane?
1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane has a molecular weight of 368.61 g/mol, XLogP of 7.98, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane is sourced from PubChem (CID 54045269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).